Synthesis of Transitional Metal Borate K7{(BO3)Zn[B12O18(OH)6]}•H2O and Quantum Chemistry Study

A new transitional metal borate K-7{(BO3)Zn[B12O18(OH)(6)]}center dot H2O (1) has been synthesized under hydrothermal conditions and characterized by means of [R. spectrum, TG, EDS single X-ray and PXRD diffraction. The X-ray crystallography indicates 1 crystallizes in a orthorhombic lattice, Pmn2(1) space group, with a=1.236 51(4) nm, b=0.909 61(3) rim, c=1.304 05(5) nm, V=1.466 72(9) nm(3), Z=2, R-1=0.049 7, wR(2)=0.146 8. Quantum chemistry calculation discovers the terminal BO3 group has a major contribution to the frontier molecular orbitals (FMOs) of the {(BO3)Zn[B12O18(OH)(6)]}(7-) cluster. The atom charges in the terminal BO3 group are lower than that of the other B and O atoms, except for the terminal O atom in the BO3 group. ICSD: 424019.